ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C18H16N2O4S — CID 5188683

IUPACethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H16N2O4S/c1-3-9-20-13-8-7-12(17(22)23-4-2)11-15(13)25-18(20)19-16(21)14-6-5-10-24-14/h3,5-8,10-11H,1,4,9H2,2H3/b19-18-
InChIKeyKOHBZFZKLVVOKZ-HNENSFHCSA-N
MW356.40 g/mol
LogP3.40
Rot. Bonds5

About ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 5188683) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID5188683
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Nameethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H16N2O4S/c1-3-9-20-13-8-7-12(17(22)23-4-2)11-15(13)25-18(20)19-16(21)14-6-5-10-24-14/h3,5-8,10-11H,1,4,9H2,2H3/b19-18-
InChIKeyKOHBZFZKLVVOKZ-HNENSFHCSA-N
XLogP3.40
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 5188683) is ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is KOHBZFZKLVVOKZ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-3-9-20-13-8-7-12(17(22)23-4-2)11-15(13)25-18(20)19-16(21)14-6-5-10-24-14/h3,5-8,10-11H,1,4,9H2,2H3/b19-18-.
What are the key properties of ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5188683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).